Re: [sr #2998] PDB reading bug in relax -- February 04, 2013 - 13:31

Hi Mengjun,

This is a new feature in relax.  Please see the documentation at
http://www.nmr-relax.com/manual/structure_read_pdb.html.  You can read
about the PDB alternative location indicator in the relax API
documentation (http://www.nmr-relax.com/api/) where parts of the text
from the PDB standard version 3.1 have been copied.  This is in the
generic_fns.structure write_pdb() API base method
(http://www.nmr-relax.com/api/generic_fns.structure.api_base.Base_struct_API-class.html#write_pdb).
 In essence, you will need to tell relax which alternate atomic
positions to use, as your file has multiple 3D structures in it!

Regards,

Edward



On 4 February 2013 13:06, anonymous <NO-REPLY.INVALID-ADDRESS@xxxxxxx> wrote:
> Follow-up Comment #8, sr #2998 (project relax):
>
> Hi Edward,
>
> I have tried the new relax version 2.2.1 to load the BMRB data again, this
> time the relax error come up:
>
> RelaxError: Multiple alternate location indicators are present in the PDB
> file, but the desired coordinate set has not been specified.
>
> How to avoid this error?
>
> Thank you.
>
> Regards,
>
> Mengjun
>
> (file #17119, file #17120, file #17121)
>     _______________________________________________________
>
> Additional Item Attachment:
>
> File name: log0204                        Size:12 KB
> File name: 1RTE_H_trunc.pdb               Size:175 KB
> File name: dauvergne_protocol.py          Size:11 KB
>
>
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